FMO DATABASE

FMODB ID: 4JYGN

Calculation Name: 2ZCI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZCI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AEM1

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	586
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12953152.385961
FMO2-HF: Nuclear repulsion	12722793.056857
FMO2-HF: Total energy	-230359.329104
FMO2-MP2: Total energy	-231020.774512

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)

Summations of interaction energy for fragment #1(A:13:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.536	5.192	0.628	-2.858	-3.499	0

Interaction energy analysis for fragmet #1(A:13:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.033

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	15	THR	0	0.070	0.025	2.931	-1.298	2.403	0.084	-1.854	-1.931	0.009
4	A	16	LYS	1	0.865	0.917	3.690	2.153	2.439	0.011	-0.115	-0.183	-0.001
5	A	17	ASN	0	0.003	0.013	6.443	0.397	0.397	0.000	0.000	0.000	0.000
6	A	18	LYS	1	0.971	0.987	7.294	0.329	0.329	0.000	0.000	0.000	0.000
7	A	19	GLU	-1	-0.902	-0.944	9.227	0.007	0.007	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.006	-0.010	6.724	0.048	0.048	0.000	0.000	0.000	0.000
9	A	21	LEU	0	-0.036	-0.040	2.922	-0.284	0.105	0.197	-0.129	-0.457	0.000
10	A	22	ASN	0	-0.040	-0.007	6.873	0.227	0.227	0.000	0.000	0.000	0.000
11	A	23	TRP	0	0.068	0.037	10.007	0.060	0.060	0.000	0.000	0.000	0.000
12	A	24	ILE	0	0.002	-0.003	5.688	0.027	0.027	0.000	0.000	0.000	0.000
13	A	25	ALA	0	-0.033	-0.010	8.938	0.073	0.073	0.000	0.000	0.000	0.000
14	A	26	ASP	-1	-0.888	-0.945	10.012	0.215	0.215	0.000	0.000	0.000	0.000
15	A	27	ALA	0	-0.013	-0.001	12.247	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	28	VAL	0	-0.015	-0.021	9.001	0.006	0.006	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.977	-0.986	12.364	0.384	0.384	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.074	-0.022	14.902	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	31	PHE	0	0.023	-0.016	15.066	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	32	GLN	0	-0.086	-0.022	15.587	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	33	PRO	0	0.001	0.008	12.274	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.946	-0.968	14.190	0.436	0.436	0.000	0.000	0.000	0.000
23	A	35	ALA	0	-0.062	-0.033	11.260	0.111	0.111	0.000	0.000	0.000	0.000
24	A	36	VAL	0	0.006	0.006	6.833	-0.110	-0.110	0.000	0.000	0.000	0.000
25	A	37	VAL	0	-0.010	0.001	7.545	0.343	0.343	0.000	0.000	0.000	0.000
26	A	38	PHE	0	-0.045	-0.041	3.161	-1.798	-0.446	0.336	-0.760	-0.928	-0.008
27	A	39	VAL	0	-0.016	0.009	6.926	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	40	ASP	-1	-0.835	-0.918	9.869	-0.338	-0.338	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.080	0.046	11.076	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	42	SER	0	-0.134	-0.073	14.374	0.039	0.039	0.000	0.000	0.000	0.000
31	A	43	GLN	0	-0.014	-0.025	16.317	0.012	0.012	0.000	0.000	0.000	0.000
32	A	44	ALA	0	0.018	0.014	17.151	0.019	0.019	0.000	0.000	0.000	0.000
33	A	45	GLU	-1	-0.843	-0.939	12.041	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	46	TRP	0	0.011	-0.002	16.103	0.026	0.026	0.000	0.000	0.000	0.000
35	A	47	ASP	-1	-0.830	-0.915	19.063	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	48	ARG	1	0.954	0.993	13.121	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	49	MET	0	-0.025	0.006	14.050	0.006	0.006	0.000	0.000	0.000	0.000
38	A	50	ALA	0	0.018	0.000	19.418	0.007	0.007	0.000	0.000	0.000	0.000
39	A	51	GLU	-1	-0.988	-1.000	22.223	0.053	0.053	0.000	0.000	0.000	0.000
40	A	52	ASP	-1	-0.846	-0.913	18.589	0.173	0.173	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.051	-0.034	21.653	0.001	0.001	0.000	0.000	0.000	0.000
42	A	54	VAL	0	-0.073	-0.046	24.069	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	55	GLU	-1	-0.987	-0.981	24.973	0.110	0.110	0.000	0.000	0.000	0.000
44	A	56	ALA	0	-0.032	-0.008	24.240	0.000	0.000	0.000	0.000	0.000	0.000
45	A	57	GLY	0	-0.057	-0.025	26.351	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	58	THR	0	-0.102	-0.062	25.260	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	59	LEU	0	-0.059	-0.028	24.858	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	60	ILE	0	0.023	0.017	28.870	0.004	0.004	0.000	0.000	0.000	0.000
49	A	61	LYS	1	0.853	0.920	28.943	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	62	LEU	0	-0.025	-0.004	31.436	0.001	0.001	0.000	0.000	0.000	0.000
51	A	63	ASN	0	-0.005	-0.025	34.235	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.752	-0.864	31.555	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	65	GLU	-1	-1.012	-0.995	35.214	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	66	LYS	1	0.750	0.861	37.925	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	67	ARG	1	0.856	0.917	34.709	0.008	0.008	0.000	0.000	0.000	0.000
56	A	68	PRO	0	0.048	0.038	32.331	0.003	0.003	0.000	0.000	0.000	0.000
57	A	69	ASN	0	-0.052	-0.042	25.394	0.005	0.005	0.000	0.000	0.000	0.000
58	A	70	SER	0	0.000	0.008	28.237	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	71	TYR	0	-0.011	-0.012	26.369	0.008	0.008	0.000	0.000	0.000	0.000
60	A	72	LEU	0	-0.029	-0.004	30.009	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	73	ALA	0	0.054	0.022	28.318	0.007	0.007	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.874	0.949	30.238	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	75	SER	0	0.067	0.056	31.108	0.004	0.004	0.000	0.000	0.000	0.000
64	A	76	ASN	0	0.056	0.027	32.033	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	77	PRO	0	0.023	0.004	33.928	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	78	SER	0	-0.033	-0.026	34.385	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	79	ASP	-1	-0.823	-0.915	29.131	0.061	0.061	0.000	0.000	0.000	0.000
68	A	80	VAL	0	0.043	0.036	31.966	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	81	ALA	0	-0.031	-0.018	32.962	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	82	ARG	1	0.833	0.922	32.552	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	83	VAL	0	0.089	0.040	30.515	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	84	GLU	-1	-0.749	-0.852	33.075	0.013	0.013	0.000	0.000	0.000	0.000
73	A	85	SER	0	-0.072	-0.043	35.165	0.000	0.000	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.867	0.939	31.891	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	87	THR	0	0.045	0.033	30.039	0.003	0.003	0.000	0.000	0.000	0.000
76	A	88	PHE	0	-0.022	-0.013	29.949	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	89	ILE	0	-0.012	0.013	29.391	0.000	0.000	0.000	0.000	0.000	0.000
78	A	90	CYS	0	-0.041	-0.039	28.197	0.003	0.003	0.000	0.000	0.000	0.000
79	A	91	SER	0	0.028	0.009	29.208	0.000	0.000	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.963	-1.004	29.641	0.002	0.002	0.000	0.000	0.000	0.000
81	A	93	LYS	1	0.742	0.841	32.588	0.015	0.015	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.869	-0.924	35.712	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.771	-0.865	37.494	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.828	-0.900	34.536	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	97	ALA	0	-0.019	0.007	34.379	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	98	GLY	0	-0.005	-0.015	35.614	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	99	PRO	0	0.018	0.003	39.269	0.002	0.002	0.000	0.000	0.000	0.000
88	A	100	THR	0	-0.041	-0.022	38.081	0.001	0.001	0.000	0.000	0.000	0.000
89	A	101	ASN	0	-0.063	-0.016	34.910	0.002	0.002	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.068	-0.026	34.749	0.001	0.001	0.000	0.000	0.000	0.000
91	A	103	TRP	0	0.007	-0.014	33.820	0.001	0.001	0.000	0.000	0.000	0.000
92	A	104	ALA	0	-0.016	-0.014	32.326	0.003	0.003	0.000	0.000	0.000	0.000
93	A	105	PRO	0	0.022	0.025	32.438	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	106	PRO	0	0.083	0.037	28.253	0.006	0.006	0.000	0.000	0.000	0.000
95	A	107	GLN	0	-0.078	-0.034	25.863	0.000	0.000	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.024	-0.010	28.203	0.007	0.007	0.000	0.000	0.000	0.000
97	A	109	MET	0	0.047	0.033	27.982	0.005	0.005	0.000	0.000	0.000	0.000
98	A	110	LYS	1	0.800	0.906	20.890	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	111	ASP	-1	-0.846	-0.906	24.927	0.088	0.088	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.779	-0.857	27.201	0.081	0.081	0.000	0.000	0.000	0.000
101	A	113	MET	0	-0.032	-0.003	23.581	0.004	0.004	0.000	0.000	0.000	0.000
102	A	114	SER	0	0.009	-0.019	22.719	0.015	0.015	0.000	0.000	0.000	0.000
103	A	115	LYS	1	0.819	0.923	23.689	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	116	HIS	0	-0.120	-0.077	25.865	0.010	0.010	0.000	0.000	0.000	0.000
105	A	117	TYR	0	-0.037	-0.029	20.193	0.003	0.003	0.000	0.000	0.000	0.000
106	A	118	ALA	0	-0.010	-0.020	20.679	0.025	0.025	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.001	0.013	20.021	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	120	SER	0	-0.033	-0.053	20.772	0.005	0.005	0.000	0.000	0.000	0.000
109	A	121	MET	0	-0.052	-0.022	15.644	0.009	0.009	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.875	0.937	17.949	-0.190	-0.190	0.000	0.000	0.000	0.000
111	A	123	GLY	0	0.025	0.017	19.355	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	124	ARG	1	0.776	0.851	17.986	-0.208	-0.208	0.000	0.000	0.000	0.000
113	A	125	THR	0	0.016	0.006	12.288	0.078	0.078	0.000	0.000	0.000	0.000
114	A	126	MET	0	-0.022	-0.001	11.100	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	127	TYR	0	-0.071	-0.078	11.026	0.132	0.132	0.000	0.000	0.000	0.000
116	A	128	VAL	0	0.008	-0.003	6.866	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.055	0.023	9.675	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	130	PRO	0	-0.011	-0.004	8.855	0.002	0.002	0.000	0.000	0.000	0.000
119	A	131	PHE	0	-0.007	-0.034	11.702	0.019	0.019	0.000	0.000	0.000	0.000
120	A	132	CYS	0	-0.012	-0.009	15.320	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	133	MET	0	-0.057	-0.012	18.206	0.022	0.022	0.000	0.000	0.000	0.000
122	A	134	GLY	0	0.068	0.033	21.574	0.004	0.004	0.000	0.000	0.000	0.000
123	A	135	PRO	0	-0.017	-0.009	22.645	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	136	ILE	0	0.051	0.028	17.214	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	137	SER	0	-0.058	-0.042	20.903	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	138	ASP	-1	-0.848	-0.928	23.088	-0.174	-0.174	0.000	0.000	0.000	0.000
127	A	139	PRO	0	-0.083	-0.039	22.223	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	140	ASP	-1	-1.007	-1.004	21.779	-0.220	-0.220	0.000	0.000	0.000	0.000
129	A	141	PRO	0	0.018	0.038	18.744	0.015	0.015	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.860	0.916	20.246	0.126	0.126	0.000	0.000	0.000	0.000
131	A	143	LEU	0	0.049	0.024	15.087	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	144	GLY	0	-0.023	0.004	15.652	0.031	0.031	0.000	0.000	0.000	0.000
133	A	145	VAL	0	-0.020	-0.005	9.614	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	146	GLN	0	-0.030	-0.020	12.962	0.009	0.009	0.000	0.000	0.000	0.000
135	A	147	LEU	0	-0.004	0.004	10.037	0.004	0.004	0.000	0.000	0.000	0.000
136	A	148	THR	0	-0.003	-0.043	13.339	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	149	ASP	-1	-0.717	-0.817	15.087	0.214	0.214	0.000	0.000	0.000	0.000
138	A	150	SER	0	0.028	0.010	17.471	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	151	GLU	-1	-0.769	-0.872	16.639	0.172	0.172	0.000	0.000	0.000	0.000
140	A	152	TYR	0	0.015	-0.008	18.660	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	153	VAL	0	-0.023	-0.009	18.447	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	154	VAL	0	-0.013	-0.002	14.713	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	155	MET	0	0.037	0.018	17.583	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	156	SER	0	0.014	-0.002	20.209	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	157	MET	0	-0.040	-0.026	17.264	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.806	0.923	18.113	0.087	0.087	0.000	0.000	0.000	0.000
147	A	159	ILE	0	0.017	0.021	19.778	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	160	MET	0	-0.020	0.004	22.904	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	161	THR	0	-0.062	-0.041	19.027	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	162	ARG	1	0.903	0.970	19.274	0.143	0.143	0.000	0.000	0.000	0.000
151	A	163	MET	0	-0.038	-0.010	14.644	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	164	GLY	0	0.030	0.015	12.126	0.005	0.005	0.000	0.000	0.000	0.000
153	A	165	ILE	0	-0.011	-0.036	7.974	-0.084	-0.084	0.000	0.000	0.000	0.000
154	A	166	GLU	-1	-0.923	-0.954	11.040	-0.407	-0.407	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.002	0.006	13.583	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.019	-0.003	5.709	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	169	ASP	-1	-0.952	-0.995	10.322	-1.297	-1.297	0.000	0.000	0.000	0.000
158	A	170	LYS	1	0.826	0.926	11.858	0.359	0.359	0.000	0.000	0.000	0.000
159	A	171	ILE	0	-0.015	0.024	10.952	0.032	0.032	0.000	0.000	0.000	0.000
160	A	172	GLY	0	0.033	0.027	11.234	0.052	0.052	0.000	0.000	0.000	0.000
161	A	173	ALA	0	-0.090	-0.077	10.014	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	174	ASN	0	-0.019	-0.035	11.079	0.057	0.057	0.000	0.000	0.000	0.000
163	A	175	GLY	0	0.054	0.069	13.349	0.064	0.064	0.000	0.000	0.000	0.000
164	A	176	SER	0	-0.008	-0.024	13.589	0.003	0.003	0.000	0.000	0.000	0.000
165	A	177	PHE	0	-0.030	-0.021	11.451	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	178	VAL	0	0.012	0.017	15.783	0.023	0.023	0.000	0.000	0.000	0.000
167	A	179	ARG	1	0.898	0.960	14.041	0.029	0.029	0.000	0.000	0.000	0.000
168	A	180	CYS	0	-0.042	-0.009	15.493	0.009	0.009	0.000	0.000	0.000	0.000
169	A	181	LEU	0	0.036	0.023	14.914	0.008	0.008	0.000	0.000	0.000	0.000
170	A	182	HIS	0	-0.004	-0.004	16.955	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	183	SER	0	0.029	0.024	17.997	0.019	0.019	0.000	0.000	0.000	0.000
172	A	184	VAL	0	0.005	-0.021	20.323	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	185	GLY	0	0.002	-0.011	22.800	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	186	ALA	0	-0.046	-0.014	23.796	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	187	PRO	0	0.026	0.044	22.475	0.006	0.006	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.053	-0.020	22.795	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.852	-0.934	23.540	0.221	0.221	0.000	0.000	0.000	0.000
178	A	190	PRO	0	-0.024	-0.030	24.624	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	191	GLY	0	-0.094	-0.041	26.074	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	192	GLN	0	-0.047	-0.027	27.422	0.003	0.003	0.000	0.000	0.000	0.000
181	A	193	GLU	-1	-0.844	-0.897	27.431	0.148	0.148	0.000	0.000	0.000	0.000
182	A	194	ASP	-1	-0.728	-0.818	24.304	0.158	0.158	0.000	0.000	0.000	0.000
183	A	195	VAL	0	-0.104	-0.062	27.605	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	196	ALA	0	0.086	0.040	27.778	0.005	0.005	0.000	0.000	0.000	0.000
185	A	197	TRP	0	-0.052	-0.036	27.511	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	198	PRO	0	0.032	0.027	24.556	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	199	CYS	0	-0.127	-0.067	26.745	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	200	ASN	0	-0.034	-0.018	27.720	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.852	-0.924	29.644	0.063	0.063	0.000	0.000	0.000	0.000
190	A	202	THR	0	-0.130	-0.054	29.986	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	203	LYS	1	0.842	0.914	28.757	-0.058	-0.058	0.000	0.000	0.000	0.000
192	A	204	TYR	0	-0.080	-0.072	27.102	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	205	ILE	0	0.017	0.015	25.818	0.003	0.003	0.000	0.000	0.000	0.000
194	A	206	THR	0	-0.013	-0.026	25.480	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	207	GLN	0	0.023	0.017	24.583	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	208	PHE	0	0.038	0.004	22.960	0.004	0.004	0.000	0.000	0.000	0.000
197	A	209	PRO	0	0.043	0.016	24.491	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	210	GLU	-1	-0.774	-0.873	26.411	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	211	THR	0	-0.075	-0.065	21.542	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	212	LYS	1	0.785	0.885	20.787	0.052	0.052	0.000	0.000	0.000	0.000
201	A	213	GLU	-1	-0.790	-0.855	18.676	0.015	0.015	0.000	0.000	0.000	0.000
202	A	214	ILE	0	-0.008	-0.016	19.824	0.002	0.002	0.000	0.000	0.000	0.000
203	A	215	TRP	0	-0.037	-0.036	19.598	0.014	0.014	0.000	0.000	0.000	0.000
204	A	216	SER	0	0.012	-0.016	21.222	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	217	TYR	0	0.022	0.030	21.949	0.019	0.019	0.000	0.000	0.000	0.000
206	A	218	GLY	0	0.045	0.036	24.356	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	219	SER	0	-0.024	-0.048	25.745	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	220	GLY	0	0.064	0.036	24.300	0.005	0.005	0.000	0.000	0.000	0.000
209	A	221	TYR	0	-0.017	0.002	25.342	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	222	GLY	0	0.046	0.025	27.656	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	223	GLY	0	0.007	-0.012	25.896	0.000	0.000	0.000	0.000	0.000	0.000
212	A	224	ASN	0	-0.066	-0.038	26.641	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	225	ALA	0	-0.003	0.036	22.681	0.006	0.006	0.000	0.000	0.000	0.000
214	A	226	ILE	0	-0.013	0.001	21.296	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	227	LEU	0	0.013	0.011	18.965	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	228	ALA	0	0.053	0.019	20.466	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	229	LYS	1	0.849	0.922	22.068	0.035	0.035	0.000	0.000	0.000	0.000
218	A	230	LYS	1	0.801	0.894	25.722	0.038	0.038	0.000	0.000	0.000	0.000
219	A	231	CYS	0	-0.023	-0.006	24.092	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	232	TYR	0	0.030	-0.018	18.673	0.003	0.003	0.000	0.000	0.000	0.000
221	A	233	ALA	0	-0.005	-0.012	23.724	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	234	LEU	0	-0.022	-0.007	26.179	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	235	ARG	1	0.848	0.944	27.783	0.005	0.005	0.000	0.000	0.000	0.000
224	A	236	ILE	0	-0.002	-0.016	22.762	0.000	0.000	0.000	0.000	0.000	0.000
225	A	237	ALA	0	0.020	0.025	26.110	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	238	SER	0	0.008	-0.012	27.099	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	239	VAL	0	-0.048	-0.009	27.889	0.000	0.000	0.000	0.000	0.000	0.000
228	A	240	MET	0	0.045	0.015	21.686	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	241	ALA	0	-0.024	0.004	27.897	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	242	ARG	1	0.730	0.864	30.855	0.040	0.040	0.000	0.000	0.000	0.000
231	A	243	GLU	-1	-0.853	-0.923	27.746	-0.060	-0.060	0.000	0.000	0.000	0.000
232	A	244	GLU	-1	-0.842	-0.898	26.126	-0.112	-0.112	0.000	0.000	0.000	0.000
233	A	245	GLY	0	-0.029	-0.010	31.030	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	246	TRP	0	-0.117	-0.086	26.877	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	247	MET	0	-0.022	0.002	33.391	0.004	0.004	0.000	0.000	0.000	0.000
236	A	248	ALA	0	0.025	0.013	29.984	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	249	GLU	-1	-0.737	-0.855	31.955	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	250	HIS	0	-0.012	-0.020	33.376	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	251	MET	0	-0.082	-0.041	35.106	0.003	0.003	0.000	0.000	0.000	0.000
240	A	252	LEU	0	-0.029	0.023	35.192	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	253	ILE	0	0.030	-0.003	33.445	0.000	0.000	0.000	0.000	0.000	0.000
242	A	254	LEU	0	-0.046	-0.009	37.303	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	255	LYS	1	0.840	0.906	39.049	0.068	0.068	0.000	0.000	0.000	0.000
244	A	256	LEU	0	-0.029	-0.004	41.080	0.003	0.003	0.000	0.000	0.000	0.000
245	A	257	ILE	0	-0.004	0.000	42.858	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	258	ASN	0	0.003	-0.009	46.706	0.001	0.001	0.000	0.000	0.000	0.000
247	A	259	PRO	0	-0.034	-0.029	50.459	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	260	GLU	-1	-0.985	-1.003	51.873	-0.044	-0.044	0.000	0.000	0.000	0.000
249	A	261	GLY	0	0.017	0.024	49.984	0.000	0.000	0.000	0.000	0.000	0.000
250	A	262	LYS	1	0.854	0.948	48.156	0.044	0.044	0.000	0.000	0.000	0.000
251	A	263	ALA	0	-0.014	-0.015	43.068	0.001	0.001	0.000	0.000	0.000	0.000
252	A	264	TYR	0	-0.049	-0.051	44.690	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	265	HIS	0	0.011	-0.012	38.931	0.000	0.000	0.000	0.000	0.000	0.000
254	A	266	ILE	0	-0.025	-0.003	41.633	0.001	0.001	0.000	0.000	0.000	0.000
255	A	267	ALA	0	0.055	0.031	38.616	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	268	ALA	0	0.004	-0.020	39.557	0.003	0.003	0.000	0.000	0.000	0.000
257	A	269	ALA	0	0.013	0.035	39.612	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	270	PHE	0	0.009	-0.012	40.416	0.002	0.002	0.000	0.000	0.000	0.000
259	A	271	PRO	0	0.030	0.030	40.277	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	272	SER	0	-0.099	-0.057	39.890	0.002	0.002	0.000	0.000	0.000	0.000
261	A	273	ALA	0	0.073	0.053	36.883	0.002	0.002	0.000	0.000	0.000	0.000
262	A	274	CYS	0	0.050	0.026	38.045	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	275	GLY	0	0.015	0.001	40.625	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	276	LYS	1	0.792	0.898	35.225	0.033	0.033	0.000	0.000	0.000	0.000
265	A	277	THR	0	0.005	-0.015	36.573	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	278	ASN	0	0.005	-0.006	38.999	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	279	LEU	0	-0.033	-0.002	42.428	0.000	0.000	0.000	0.000	0.000	0.000
268	A	280	ALA	0	-0.011	-0.016	37.570	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	281	MET	0	-0.051	-0.016	35.398	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	282	ILE	0	0.013	0.027	40.517	0.002	0.002	0.000	0.000	0.000	0.000
271	A	283	THR	0	0.022	-0.003	44.134	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	284	PRO	0	-0.092	-0.055	46.290	0.002	0.002	0.000	0.000	0.000	0.000
273	A	285	THR	0	-0.026	-0.001	49.434	0.000	0.000	0.000	0.000	0.000	0.000
274	A	286	ILE	0	-0.032	0.001	52.448	0.001	0.001	0.000	0.000	0.000	0.000
275	A	287	PRO	0	0.002	-0.029	53.085	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	288	GLY	0	-0.018	-0.013	52.511	0.000	0.000	0.000	0.000	0.000	0.000
277	A	289	TRP	0	0.029	0.030	49.684	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	290	THR	0	-0.025	-0.011	45.624	0.000	0.000	0.000	0.000	0.000	0.000
279	A	291	ALA	0	0.009	0.000	43.606	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	292	GLN	0	0.016	-0.008	38.899	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	293	VAL	0	0.019	0.038	35.051	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	294	VAL	0	0.004	0.012	33.279	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	295	GLY	0	0.060	0.002	32.598	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	296	ASP	-1	-0.846	-0.930	33.177	-0.037	-0.037	0.000	0.000	0.000	0.000
285	A	297	ASP	-1	-0.808	-0.901	31.450	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	298	ILE	0	0.036	0.028	28.697	0.005	0.005	0.000	0.000	0.000	0.000
287	A	299	ALA	0	0.017	0.015	31.621	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	300	TRP	0	-0.041	-0.027	23.486	0.001	0.001	0.000	0.000	0.000	0.000
289	A	301	LEU	0	0.018	-0.002	31.121	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	302	LYS	1	0.954	0.970	29.251	0.107	0.107	0.000	0.000	0.000	0.000
291	A	303	LEU	0	-0.012	-0.002	34.583	0.000	0.000	0.000	0.000	0.000	0.000
292	A	304	ARG	1	0.839	0.903	34.223	0.088	0.088	0.000	0.000	0.000	0.000
293	A	305	GLU	-1	-0.866	-0.918	37.538	-0.084	-0.084	0.000	0.000	0.000	0.000
294	A	306	ASP	-1	-0.854	-0.919	40.960	-0.065	-0.065	0.000	0.000	0.000	0.000
295	A	307	GLY	0	0.050	0.026	41.437	0.003	0.003	0.000	0.000	0.000	0.000
296	A	308	LEU	0	-0.013	0.005	37.645	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	309	TYR	0	-0.051	-0.052	35.102	0.001	0.001	0.000	0.000	0.000	0.000
298	A	310	ALA	0	-0.019	-0.011	33.877	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	311	VAL	0	0.046	0.023	27.525	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	312	ASN	0	0.032	0.014	29.280	0.007	0.007	0.000	0.000	0.000	0.000
301	A	313	PRO	0	-0.016	-0.012	25.329	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	314	GLU	-1	-0.811	-0.903	24.419	-0.060	-0.060	0.000	0.000	0.000	0.000
303	A	315	ASN	0	-0.060	-0.041	22.828	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	316	GLY	0	0.045	0.024	25.494	0.000	0.000	0.000	0.000	0.000	0.000
305	A	317	PHE	0	-0.008	-0.008	27.451	0.001	0.001	0.000	0.000	0.000	0.000
306	A	318	PHE	0	0.063	-0.022	28.255	0.004	0.004	0.000	0.000	0.000	0.000
307	A	319	GLY	0	0.015	0.027	30.717	0.002	0.002	0.000	0.000	0.000	0.000
308	A	320	VAL	0	-0.058	-0.036	34.384	0.003	0.003	0.000	0.000	0.000	0.000
309	A	321	ALA	0	0.030	0.011	36.517	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	322	PRO	0	-0.015	-0.003	38.273	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	323	GLY	0	-0.042	-0.009	41.750	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	324	THR	0	-0.061	-0.023	39.524	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	325	ASN	0	0.022	-0.006	42.600	0.001	0.001	0.000	0.000	0.000	0.000
314	A	326	TYR	0	-0.069	-0.098	42.550	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	327	ALA	0	-0.037	-0.016	46.122	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	328	SER	0	-0.056	-0.018	45.654	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	329	ASN	0	-0.006	-0.025	40.555	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	330	PRO	0	0.091	0.046	42.183	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	331	ILE	0	-0.002	0.021	38.805	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	332	ALA	0	0.054	0.046	37.867	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	333	MET	0	-0.057	-0.014	37.675	0.000	0.000	0.000	0.000	0.000	0.000
322	A	334	LYS	1	0.956	0.965	38.914	0.029	0.029	0.000	0.000	0.000	0.000
323	A	335	THR	0	-0.030	-0.035	33.417	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	336	MET	0	-0.028	-0.008	34.059	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	337	GLU	-1	-0.887	-0.891	35.357	-0.024	-0.024	0.000	0.000	0.000	0.000
326	A	338	PRO	0	-0.032	-0.020	33.253	0.002	0.002	0.000	0.000	0.000	0.000
327	A	339	GLY	0	0.002	0.030	32.449	0.000	0.000	0.000	0.000	0.000	0.000
328	A	340	ASN	0	-0.049	-0.032	27.334	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	341	THR	0	-0.051	-0.013	27.996	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	342	LEU	0	0.009	0.016	24.548	0.005	0.005	0.000	0.000	0.000	0.000
331	A	343	PHE	0	0.011	-0.014	28.522	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	344	THR	0	0.004	0.018	29.696	0.007	0.007	0.000	0.000	0.000	0.000
333	A	345	ASN	0	-0.002	-0.029	31.928	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	346	VAL	0	-0.008	-0.004	35.296	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	347	ALA	0	0.021	0.025	37.519	0.004	0.004	0.000	0.000	0.000	0.000
336	A	348	LEU	0	-0.023	-0.014	37.309	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	349	THR	0	0.001	-0.027	39.821	0.001	0.001	0.000	0.000	0.000	0.000
338	A	350	ASP	-1	-0.841	-0.906	41.654	0.018	0.018	0.000	0.000	0.000	0.000
339	A	351	ASP	-1	-0.852	-0.884	42.803	0.008	0.008	0.000	0.000	0.000	0.000
340	A	352	GLY	0	0.022	0.005	38.689	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	353	ASP	-1	-0.788	-0.883	37.647	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	354	ILE	0	-0.046	-0.026	35.793	0.003	0.003	0.000	0.000	0.000	0.000
343	A	355	TRP	0	0.005	-0.029	39.139	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	356	TRP	0	-0.020	-0.043	37.181	0.003	0.003	0.000	0.000	0.000	0.000
345	A	357	GLU	-1	-0.700	-0.851	42.392	0.007	0.007	0.000	0.000	0.000	0.000
346	A	358	GLY	0	-0.034	-0.036	44.555	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	359	MET	0	-0.018	0.028	40.828	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	360	ASP	-1	-0.812	-0.900	45.797	-0.011	-0.011	0.000	0.000	0.000	0.000
349	A	361	GLY	0	-0.031	0.003	47.152	0.000	0.000	0.000	0.000	0.000	0.000
350	A	362	ASP	-1	-0.927	-0.987	48.199	0.001	0.001	0.000	0.000	0.000	0.000
351	A	363	ALA	0	-0.008	-0.005	50.494	0.001	0.001	0.000	0.000	0.000	0.000
352	A	364	PRO	0	0.021	0.037	46.535	0.000	0.000	0.000	0.000	0.000	0.000
353	A	365	ALA	0	-0.026	-0.029	49.683	0.001	0.001	0.000	0.000	0.000	0.000
354	A	366	HIS	1	0.725	0.807	45.679	-0.019	-0.019	0.000	0.000	0.000	0.000
355	A	367	LEU	0	-0.006	0.023	43.527	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	368	ILE	0	0.015	0.018	40.001	0.002	0.002	0.000	0.000	0.000	0.000
357	A	369	ASP	-1	-0.722	-0.863	41.516	0.025	0.025	0.000	0.000	0.000	0.000
358	A	370	TRP	0	-0.026	-0.024	36.573	0.004	0.004	0.000	0.000	0.000	0.000
359	A	371	MET	0	-0.057	-0.046	36.962	0.004	0.004	0.000	0.000	0.000	0.000
360	A	372	GLY	0	-0.059	-0.024	39.259	0.004	0.004	0.000	0.000	0.000	0.000
361	A	373	ASN	0	-0.088	-0.048	39.918	0.003	0.003	0.000	0.000	0.000	0.000
362	A	374	ASP	-1	-0.886	-0.908	43.648	0.025	0.025	0.000	0.000	0.000	0.000
363	A	375	TRP	0	-0.014	-0.006	45.809	0.000	0.000	0.000	0.000	0.000	0.000
364	A	376	THR	0	0.001	-0.017	47.552	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	377	PRO	0	-0.029	-0.017	50.911	0.000	0.000	0.000	0.000	0.000	0.000
366	A	378	GLU	-1	-0.947	-0.962	52.389	0.012	0.012	0.000	0.000	0.000	0.000
367	A	379	SER	0	-0.036	-0.021	49.599	0.001	0.001	0.000	0.000	0.000	0.000
368	A	380	ASP	-1	-0.935	-0.956	51.588	0.012	0.012	0.000	0.000	0.000	0.000
369	A	381	GLU	-1	-1.047	-1.020	46.611	0.022	0.022	0.000	0.000	0.000	0.000
370	A	382	ASN	0	-0.062	-0.046	44.167	0.000	0.000	0.000	0.000	0.000	0.000
371	A	383	ALA	0	0.069	0.036	43.743	0.002	0.002	0.000	0.000	0.000	0.000
372	A	384	ALA	0	-0.047	-0.010	39.872	0.002	0.002	0.000	0.000	0.000	0.000
373	A	385	HIS	0	0.042	0.038	37.724	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	386	PRO	0	0.043	0.001	39.573	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	387	ASN	0	-0.045	-0.012	33.856	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	388	SER	0	-0.032	-0.023	35.349	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	389	ARG	1	0.842	0.923	31.710	0.003	0.003	0.000	0.000	0.000	0.000
378	A	390	TYR	0	0.040	0.026	32.042	0.003	0.003	0.000	0.000	0.000	0.000
379	A	391	CYS	0	-0.063	-0.016	25.975	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	392	VAL	0	0.050	0.025	28.745	0.002	0.002	0.000	0.000	0.000	0.000
381	A	393	ALA	0	0.063	0.028	26.480	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	394	ILE	0	0.010	0.016	27.969	0.005	0.005	0.000	0.000	0.000	0.000
383	A	395	ASP	-1	-0.908	-0.962	26.651	-0.109	-0.109	0.000	0.000	0.000	0.000
384	A	396	GLN	0	-0.083	-0.034	29.963	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	397	SER	0	-0.020	-0.029	31.976	0.006	0.006	0.000	0.000	0.000	0.000
386	A	398	PRO	0	-0.033	-0.008	34.941	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	399	ALA	0	-0.050	-0.034	37.974	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	400	ALA	0	0.047	0.034	33.667	0.001	0.001	0.000	0.000	0.000	0.000
389	A	401	ALA	0	-0.042	-0.022	35.748	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	402	PRO	0	-0.021	-0.011	34.185	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	403	GLU	-1	-0.711	-0.843	32.847	-0.081	-0.081	0.000	0.000	0.000	0.000
392	A	404	PHE	0	-0.058	-0.027	27.750	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	405	ASN	0	-0.025	-0.010	26.488	-0.012	-0.012	0.000	0.000	0.000	0.000
394	A	406	ASP	-1	-0.883	-0.935	28.002	-0.126	-0.126	0.000	0.000	0.000	0.000
395	A	407	TRP	0	-0.089	-0.050	26.631	0.001	0.001	0.000	0.000	0.000	0.000
396	A	408	GLU	-1	-0.899	-0.956	28.373	-0.127	-0.127	0.000	0.000	0.000	0.000
397	A	409	GLY	0	0.007	0.007	31.796	0.007	0.007	0.000	0.000	0.000	0.000
398	A	410	VAL	0	-0.030	-0.007	33.126	0.002	0.002	0.000	0.000	0.000	0.000
399	A	411	LYS	1	0.891	0.946	36.619	0.057	0.057	0.000	0.000	0.000	0.000
400	A	412	ILE	0	-0.017	-0.013	37.780	0.002	0.002	0.000	0.000	0.000	0.000
401	A	413	ASP	-1	-0.883	-0.939	41.033	-0.051	-0.051	0.000	0.000	0.000	0.000
402	A	414	ALA	0	-0.028	-0.025	44.251	0.003	0.003	0.000	0.000	0.000	0.000
403	A	415	ILE	0	-0.003	0.001	40.658	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	416	LEU	0	-0.026	-0.008	43.646	0.002	0.002	0.000	0.000	0.000	0.000
405	A	417	PHE	0	0.064	0.038	41.887	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	418	GLY	0	0.052	0.013	45.089	0.000	0.000	0.000	0.000	0.000	0.000
407	A	419	GLY	0	0.014	0.008	45.539	0.000	0.000	0.000	0.000	0.000	0.000
408	A	420	ARG	1	0.809	0.886	43.970	0.012	0.012	0.000	0.000	0.000	0.000
409	A	421	ARG	1	0.835	0.905	49.718	0.011	0.011	0.000	0.000	0.000	0.000
410	A	422	ALA	0	0.056	0.039	53.301	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	423	ASP	-1	-0.852	-0.903	56.465	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	424	THR	0	-0.003	-0.029	56.803	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	425	VAL	0	-0.025	-0.019	52.490	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	426	PRO	0	-0.046	-0.019	55.900	0.000	0.000	0.000	0.000	0.000	0.000
415	A	427	LEU	0	0.019	0.007	53.871	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	428	VAL	0	0.043	0.006	52.032	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	429	THR	0	-0.023	-0.006	53.277	0.001	0.001	0.000	0.000	0.000	0.000
418	A	430	GLN	0	0.018	0.004	52.494	0.000	0.000	0.000	0.000	0.000	0.000
419	A	431	THR	0	-0.060	-0.046	50.443	0.001	0.001	0.000	0.000	0.000	0.000
420	A	432	TYR	0	-0.111	-0.079	52.962	0.000	0.000	0.000	0.000	0.000	0.000
421	A	433	ASP	-1	-0.764	-0.897	51.193	-0.031	-0.031	0.000	0.000	0.000	0.000
422	A	434	TRP	0	0.036	0.004	41.426	0.001	0.001	0.000	0.000	0.000	0.000
423	A	435	GLU	-1	-0.899	-0.921	47.276	-0.026	-0.026	0.000	0.000	0.000	0.000
424	A	436	HIS	0	0.017	0.020	49.236	0.000	0.000	0.000	0.000	0.000	0.000
425	A	437	GLY	0	0.019	-0.003	48.100	0.001	0.001	0.000	0.000	0.000	0.000
426	A	438	THR	0	0.029	-0.009	44.489	0.000	0.000	0.000	0.000	0.000	0.000
427	A	439	MET	0	-0.045	0.004	46.487	0.002	0.002	0.000	0.000	0.000	0.000
428	A	440	VAL	0	-0.029	-0.023	48.865	0.002	0.002	0.000	0.000	0.000	0.000
429	A	441	GLY	0	-0.008	0.002	44.997	0.001	0.001	0.000	0.000	0.000	0.000
430	A	442	ALA	0	0.005	-0.013	45.128	0.001	0.001	0.000	0.000	0.000	0.000
431	A	443	LEU	0	-0.027	-0.017	46.167	0.002	0.002	0.000	0.000	0.000	0.000
432	A	444	LEU	0	-0.068	0.004	43.765	0.001	0.001	0.000	0.000	0.000	0.000
433	A	445	ALA	0	0.045	0.014	46.662	0.001	0.001	0.000	0.000	0.000	0.000
434	A	446	SER	0	-0.084	-0.050	47.137	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	447	GLY	0	0.094	0.059	49.164	0.000	0.000	0.000	0.000	0.000	0.000
436	A	448	GLN	0	-0.062	-0.034	46.686	0.001	0.001	0.000	0.000	0.000	0.000
437	A	457	VAL	0	0.013	-0.001	57.900	0.000	0.000	0.000	0.000	0.000	0.000
438	A	458	GLY	0	0.031	0.016	54.786	0.000	0.000	0.000	0.000	0.000	0.000
439	A	459	THR	0	-0.073	-0.041	53.459	0.001	0.001	0.000	0.000	0.000	0.000
440	A	460	LEU	0	-0.007	0.024	51.404	0.000	0.000	0.000	0.000	0.000	0.000
441	A	461	ARG	1	0.933	0.968	45.036	0.004	0.004	0.000	0.000	0.000	0.000
442	A	462	HIS	1	0.818	0.879	46.508	0.008	0.008	0.000	0.000	0.000	0.000
443	A	463	ASP	-1	-0.872	-0.945	40.746	-0.013	-0.013	0.000	0.000	0.000	0.000
444	A	464	PRO	0	0.028	0.043	41.600	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	465	MET	0	-0.014	-0.010	39.746	0.000	0.000	0.000	0.000	0.000	0.000
446	A	466	ALA	0	-0.058	-0.013	39.612	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	467	MET	0	0.010	0.010	33.547	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	468	LEU	0	0.028	0.046	36.644	0.001	0.001	0.000	0.000	0.000	0.000
449	A	469	PRO	0	-0.041	-0.025	34.961	0.002	0.002	0.000	0.000	0.000	0.000
450	A	470	PHE	0	-0.036	-0.048	31.603	0.003	0.003	0.000	0.000	0.000	0.000
451	A	471	ILE	0	0.038	0.041	32.363	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	472	GLY	0	0.014	0.009	30.839	0.004	0.004	0.000	0.000	0.000	0.000
453	A	473	TYR	0	0.021	-0.004	31.688	0.001	0.001	0.000	0.000	0.000	0.000
454	A	474	ASN	0	-0.027	-0.021	34.306	0.000	0.000	0.000	0.000	0.000	0.000
455	A	475	ALA	0	0.072	0.028	38.075	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	476	GLY	0	0.048	0.025	39.845	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	477	GLU	-1	-0.804	-0.908	37.757	-0.031	-0.031	0.000	0.000	0.000	0.000
458	A	478	TYR	0	-0.061	-0.054	36.155	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	479	LEU	0	-0.026	-0.019	38.721	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	480	GLN	0	-0.038	-0.045	41.327	0.001	0.001	0.000	0.000	0.000	0.000
461	A	481	ASN	0	-0.004	-0.002	35.559	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	482	TRP	0	0.013	0.005	38.382	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	483	ILE	0	0.031	0.029	41.381	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	484	ASP	-1	-0.822	-0.887	40.487	-0.040	-0.040	0.000	0.000	0.000	0.000
465	A	485	MET	0	-0.009	0.004	36.474	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	486	GLY	0	0.007	0.012	40.999	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	487	ASN	0	-0.043	-0.025	44.582	0.000	0.000	0.000	0.000	0.000	0.000
468	A	488	LYS	1	0.791	0.900	37.040	0.061	0.061	0.000	0.000	0.000	0.000
469	A	489	GLY	0	0.004	-0.007	42.930	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	490	GLY	0	0.030	0.016	43.564	0.000	0.000	0.000	0.000	0.000	0.000
471	A	491	ASP	-1	-0.971	-0.995	47.204	-0.045	-0.045	0.000	0.000	0.000	0.000
472	A	492	LYS	1	0.808	0.913	42.110	0.058	0.058	0.000	0.000	0.000	0.000
473	A	493	MET	0	-0.014	0.015	41.232	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	494	PRO	0	-0.002	0.014	42.170	0.002	0.002	0.000	0.000	0.000	0.000
475	A	495	SER	0	0.022	0.020	45.447	0.002	0.002	0.000	0.000	0.000	0.000
476	A	496	ILE	0	0.013	0.027	44.848	0.000	0.000	0.000	0.000	0.000	0.000
477	A	497	PHE	0	-0.029	-0.013	47.589	0.002	0.002	0.000	0.000	0.000	0.000
478	A	498	LEU	0	-0.004	0.012	48.100	0.000	0.000	0.000	0.000	0.000	0.000
479	A	499	VAL	0	-0.012	-0.018	47.828	0.000	0.000	0.000	0.000	0.000	0.000
480	A	500	ASN	0	-0.035	-0.053	50.066	0.001	0.001	0.000	0.000	0.000	0.000
481	A	501	TRP	0	0.002	-0.016	46.502	0.001	0.001	0.000	0.000	0.000	0.000
482	A	502	PHE	0	-0.032	-0.006	47.471	0.001	0.001	0.000	0.000	0.000	0.000
483	A	503	ARG	1	0.870	0.956	53.355	0.014	0.014	0.000	0.000	0.000	0.000
484	A	504	ARG	1	0.833	0.893	54.677	0.006	0.006	0.000	0.000	0.000	0.000
485	A	505	GLY	0	0.082	0.059	59.687	0.000	0.000	0.000	0.000	0.000	0.000
486	A	506	GLU	-1	-0.970	-0.993	63.482	-0.006	-0.006	0.000	0.000	0.000	0.000
487	A	507	ASP	-1	-0.890	-0.925	64.797	-0.006	-0.006	0.000	0.000	0.000	0.000
488	A	508	GLY	0	-0.015	-0.003	61.482	0.001	0.001	0.000	0.000	0.000	0.000
489	A	509	ARG	1	0.796	0.881	60.011	0.009	0.009	0.000	0.000	0.000	0.000
490	A	510	PHE	0	-0.024	-0.017	53.640	0.000	0.000	0.000	0.000	0.000	0.000
491	A	511	LEU	0	0.005	0.006	58.433	0.000	0.000	0.000	0.000	0.000	0.000
492	A	512	TRP	0	-0.034	-0.024	52.845	0.000	0.000	0.000	0.000	0.000	0.000
493	A	513	PRO	0	0.043	0.028	55.649	0.001	0.001	0.000	0.000	0.000	0.000
494	A	514	GLY	0	-0.034	-0.016	51.810	0.000	0.000	0.000	0.000	0.000	0.000
495	A	515	PHE	0	0.023	-0.001	47.203	0.000	0.000	0.000	0.000	0.000	0.000
496	A	516	GLY	0	0.064	0.039	49.156	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	517	ASP	-1	-0.649	-0.813	50.178	-0.023	-0.023	0.000	0.000	0.000	0.000
498	A	518	ASN	0	-0.008	0.021	48.041	0.001	0.001	0.000	0.000	0.000	0.000
499	A	519	SER	0	0.019	-0.017	49.361	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	520	ARG	1	0.745	0.846	50.582	0.020	0.020	0.000	0.000	0.000	0.000
501	A	521	VAL	0	-0.004	0.004	51.021	0.000	0.000	0.000	0.000	0.000	0.000
502	A	522	LEU	0	-0.004	-0.007	46.182	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	523	LYS	1	0.853	0.920	50.123	0.027	0.027	0.000	0.000	0.000	0.000
504	A	524	TRP	0	0.048	0.031	52.664	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	525	VAL	0	-0.045	-0.021	48.415	0.000	0.000	0.000	0.000	0.000	0.000
506	A	526	ILE	0	0.002	-0.009	47.748	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	527	ASP	-1	-0.810	-0.887	51.669	-0.031	-0.031	0.000	0.000	0.000	0.000
508	A	528	ARG	1	0.739	0.877	54.019	0.027	0.027	0.000	0.000	0.000	0.000
509	A	529	ILE	0	-0.044	-0.031	49.125	0.000	0.000	0.000	0.000	0.000	0.000
510	A	530	GLU	-1	-0.845	-0.890	51.472	-0.042	-0.042	0.000	0.000	0.000	0.000
511	A	531	GLY	0	-0.055	-0.002	54.774	0.000	0.000	0.000	0.000	0.000	0.000
512	A	532	HIS	0	-0.031	-0.025	56.763	0.002	0.002	0.000	0.000	0.000	0.000
513	A	533	VAL	0	0.014	0.023	57.740	0.001	0.001	0.000	0.000	0.000	0.000
514	A	534	GLY	0	-0.010	0.017	59.969	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	535	ALA	0	0.025	-0.025	59.924	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	536	ASP	-1	-0.851	-0.900	61.835	-0.017	-0.017	0.000	0.000	0.000	0.000
517	A	537	GLU	-1	-0.812	-0.878	60.997	-0.021	-0.021	0.000	0.000	0.000	0.000
518	A	538	THR	0	-0.040	-0.021	59.979	0.001	0.001	0.000	0.000	0.000	0.000
519	A	539	VAL	0	0.008	0.000	59.729	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	540	VAL	0	-0.011	-0.011	54.903	0.000	0.000	0.000	0.000	0.000	0.000
521	A	541	GLY	0	0.058	0.030	56.067	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	542	HIS	1	0.780	0.883	56.346	0.024	0.024	0.000	0.000	0.000	0.000
523	A	543	THR	0	0.029	0.013	57.241	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	544	ALA	0	0.059	0.037	57.326	0.000	0.000	0.000	0.000	0.000	0.000
525	A	545	LYS	1	0.817	0.904	59.215	0.019	0.019	0.000	0.000	0.000	0.000
526	A	546	ALA	0	-0.009	-0.007	61.868	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	547	GLU	-1	-0.890	-0.945	62.588	-0.018	-0.018	0.000	0.000	0.000	0.000
528	A	548	ASP	-1	-0.912	-0.962	60.716	-0.022	-0.022	0.000	0.000	0.000	0.000
529	A	549	LEU	0	-0.088	-0.049	56.351	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	550	ASP	-1	-0.801	-0.923	59.219	-0.019	-0.019	0.000	0.000	0.000	0.000
531	A	551	LEU	0	-0.008	-0.015	56.938	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	552	ASP	-1	-0.914	-0.938	60.512	-0.018	-0.018	0.000	0.000	0.000	0.000
533	A	553	GLY	0	-0.020	-0.006	60.365	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	554	LEU	0	-0.080	-0.047	57.760	0.000	0.000	0.000	0.000	0.000	0.000
535	A	555	ASP	-1	-0.875	-0.908	59.047	-0.013	-0.013	0.000	0.000	0.000	0.000
536	A	556	THR	0	-0.057	-0.067	61.007	0.001	0.001	0.000	0.000	0.000	0.000
537	A	557	PRO	0	-0.049	-0.003	59.899	0.001	0.001	0.000	0.000	0.000	0.000
538	A	558	ILE	0	0.012	0.011	63.091	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	559	GLU	-1	-0.879	-0.962	64.571	-0.016	-0.016	0.000	0.000	0.000	0.000
540	A	560	ASP	-1	-0.856	-0.901	62.916	-0.010	-0.010	0.000	0.000	0.000	0.000
541	A	561	VAL	0	0.029	-0.004	59.881	0.000	0.000	0.000	0.000	0.000	0.000
542	A	562	LYS	1	0.929	0.960	61.643	0.014	0.014	0.000	0.000	0.000	0.000
543	A	563	GLU	-1	-0.941	-0.973	63.612	-0.010	-0.010	0.000	0.000	0.000	0.000
544	A	564	ALA	0	0.051	0.022	58.227	0.000	0.000	0.000	0.000	0.000	0.000
545	A	565	LEU	0	-0.030	0.008	58.027	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	566	THR	0	-0.043	-0.015	60.340	0.000	0.000	0.000	0.000	0.000	0.000
547	A	567	ALA	0	0.053	0.029	60.177	0.000	0.000	0.000	0.000	0.000	0.000
548	A	568	PRO	0	-0.043	-0.009	61.540	0.000	0.000	0.000	0.000	0.000	0.000
549	A	569	ALA	0	0.060	0.004	63.011	0.000	0.000	0.000	0.000	0.000	0.000
550	A	570	GLU	-1	-0.897	-0.952	64.667	-0.006	-0.006	0.000	0.000	0.000	0.000
551	A	571	GLN	0	0.042	0.019	61.082	0.000	0.000	0.000	0.000	0.000	0.000
552	A	572	TRP	0	0.036	0.004	54.578	0.000	0.000	0.000	0.000	0.000	0.000
553	A	573	ALA	0	-0.008	-0.018	60.187	0.000	0.000	0.000	0.000	0.000	0.000
554	A	574	ASN	0	-0.074	-0.033	61.309	0.001	0.001	0.000	0.000	0.000	0.000
555	A	575	ASP	-1	-0.790	-0.868	56.400	-0.008	-0.008	0.000	0.000	0.000	0.000
556	A	576	VAL	0	-0.046	-0.010	56.831	0.000	0.000	0.000	0.000	0.000	0.000
557	A	577	GLU	-1	-0.906	-0.952	57.534	-0.006	-0.006	0.000	0.000	0.000	0.000
558	A	578	ASP	-1	-0.772	-0.887	53.276	-0.006	-0.006	0.000	0.000	0.000	0.000
559	A	579	ASN	0	0.002	-0.018	52.596	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	580	ALA	0	0.005	-0.006	52.771	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	581	GLU	-1	-0.913	-0.949	53.510	-0.003	-0.003	0.000	0.000	0.000	0.000
562	A	582	TYR	0	0.000	-0.005	44.490	0.000	0.000	0.000	0.000	0.000	0.000
563	A	583	LEU	0	0.022	-0.001	48.703	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	584	THR	0	-0.065	-0.038	49.332	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	585	PHE	0	-0.066	-0.026	43.690	0.000	0.000	0.000	0.000	0.000	0.000
566	A	586	LEU	0	-0.021	-0.008	43.272	0.000	0.000	0.000	0.000	0.000	0.000
567	A	587	GLY	0	0.004	0.010	44.416	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	588	PRO	0	-0.071	-0.061	45.706	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	589	ARG	1	0.808	0.896	38.060	0.017	0.017	0.000	0.000	0.000	0.000
570	A	590	VAL	0	-0.022	-0.002	44.735	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	591	PRO	0	0.026	0.055	44.895	0.001	0.001	0.000	0.000	0.000	0.000
572	A	592	ALA	0	-0.008	-0.014	47.599	0.001	0.001	0.000	0.000	0.000	0.000
573	A	593	GLU	-1	-0.834	-0.920	48.900	-0.025	-0.025	0.000	0.000	0.000	0.000
574	A	594	VAL	0	-0.006	-0.005	46.887	0.000	0.000	0.000	0.000	0.000	0.000
575	A	595	HIS	0	0.006	-0.003	50.082	0.001	0.001	0.000	0.000	0.000	0.000
576	A	596	SER	0	-0.058	-0.029	53.260	0.001	0.001	0.000	0.000	0.000	0.000
577	A	597	GLN	0	-0.016	-0.034	51.954	0.002	0.002	0.000	0.000	0.000	0.000
578	A	598	PHE	0	0.015	0.000	53.626	0.001	0.001	0.000	0.000	0.000	0.000
579	A	599	ASP	-1	-0.862	-0.928	55.463	-0.012	-0.012	0.000	0.000	0.000	0.000
580	A	600	ALA	0	-0.006	0.000	57.716	0.001	0.001	0.000	0.000	0.000	0.000
581	A	601	LEU	0	-0.075	-0.031	55.327	0.000	0.000	0.000	0.000	0.000	0.000
582	A	602	LYS	1	0.869	0.925	58.493	0.012	0.012	0.000	0.000	0.000	0.000
583	A	603	ALA	0	-0.051	-0.023	61.139	0.001	0.001	0.000	0.000	0.000	0.000
584	A	604	ARG	1	0.855	0.924	56.719	0.019	0.019	0.000	0.000	0.000	0.000
585	A	605	ILE	0	-0.041	-0.008	59.337	0.000	0.000	0.000	0.000	0.000	0.000
586	A	606	SER	0	-0.056	-0.008	63.757	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)